acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

C56H55ClF2N10O7S — CID 178153214

About acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 178153214) has the molecular formula C56H55ClF2N10O7S and a molecular weight of 1085.63 g/mol. Its IUPAC name is acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 178153214
• Molecular Formula: C56H55ClF2N10O7S
• Molecular Weight: 1085.63 g/mol
• Exact Mass: 1084.36
• IUPAC Name: acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: C=C(C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O.CC.CC#N
• InChI: InChI=1S/C52H46ClF2N9O7S.C2H3N.C2H6/c1-5-28-30-17-27(8-11-38(30)58-43-34(28)21-64-39(43)19-31-35(50(64)67)23-69-51(68)45(31)65)71-25(3)24(2)49(66)63-15-13-62(14-16-63)48-32-18-36(53)41(29-9-10-37(54)46-40(29)33(20-56)47(57)72-46)42(55)44(32)59-52(60-48)70-22-26-7-6-12-61(26)4;1-2-3;1-2/h8-11,17-19,25-26,45,65H,2,5-7,12-16,21-23,57H2,1,3-4H3;1H3;1-2H3
• InChIKey: DFIADVJPOREFHF-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 226.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.63
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (CID 178153214) is acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

What is the SMILES notation for acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The canonical SMILES for acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is C=C(C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O.CC.CC#N.

What is the InChIKey of acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The InChIKey is DFIADVJPOREFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46ClF2N9O7S.C2H3N.C2H6/c1-5-28-30-17-27(8-11-38(30)58-43-34(28)21-64-39(43)19-31-35(50(64)67)23-69-51(68)45(31)65)71-25(3)24(2)49(66)63-15-13-62(14-16-63)48-32-18-36(53)41(29-9-10-37(54)46-40(29)33(20-56)47(57)72-46)42(55)44(32)59-52(60-48)70-22-26-7-6-12-61(26)4;1-2-3;1-2/h8-11,17-19,25-26,45,65H,2,5-7,12-16,21-23,57H2,1,3-4H3;1H3;1-2H3.

What are the key properties of acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 1085.63 g/mol, XLogP of 8.99, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-amino-4-[6-chloro-4-[4-[3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 178153214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).